N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide

C25H34F3N3O4S — CID 70801160

About N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide

N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide (PubChem CID 70801160) has the molecular formula C25H34F3N3O4S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide
• PubChem CID: 70801160
• Molecular Formula: C25H34F3N3O4S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.22
• IUPAC Name: N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide
• SMILES: O=S(=O)(CCCNCCO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
• InChI: InChI=1S/C25H34F3N3O4S/c26-25(27,28)18-7-10-22-21(15-18)24-20(23(31-22)17-5-2-1-3-6-17)9-8-19(35-24)16-30-36(33,34)14-4-11-29-12-13-32/h1-3,5,7,10,15,17,19-20,23-24,29-32H,4,6,8-9,11-14,16H2/t17?,19-,20+,23+,24+/m1/s1
• InChIKey: WXGMDWVHYLZZOY-UDVMZXGQSA-N
• XLogP: 3.36
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide?

The IUPAC name of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide (CID 70801160) is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide.

What is the SMILES notation for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide?

The canonical SMILES for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide is O=S(=O)(CCCNCCO)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1.

What is the InChIKey of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide?

The InChIKey is WXGMDWVHYLZZOY-UDVMZXGQSA-N. The full InChI is InChI=1S/C25H34F3N3O4S/c26-25(27,28)18-7-10-22-21(15-18)24-20(23(31-22)17-5-2-1-3-6-17)9-8-19(35-24)16-30-36(33,34)14-4-11-29-12-13-32/h1-3,5,7,10,15,17,19-20,23-24,29-32H,4,6,8-9,11-14,16H2/t17?,19-,20+,23+,24+/m1/s1.

What are the key properties of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide?

N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide has a molecular weight of 529.63 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide is sourced from PubChem (CID 70801160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).